(2S,3S)-2-amino-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one

C16H17Cl2FN4O2 — CID 44561153

IUPAC(2S,3S)-2-amino-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
SMILESC[C@H](c1nc(-c2ccc(Cl)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C16H17Cl2FN4O2/c1-8(13(20)16(24)23-5-4-10(19)7-23)15-21-14(22-25-15)11-3-2-9(17)6-12(11)18/h2-3,6,8,10,13H,4-5,7,20H2,1H3/t8-,10-,13-/m0/s1
InChIKeyBRSDJILBDVYHOV-FWDPORAESA-N
MW387.24 g/mol
LogP3.04
Rot. Bonds4

About (2S,3S)-2-amino-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one

(2S,3S)-2-amino-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (PubChem CID 44561153) has the molecular formula C16H17Cl2FN4O2 and a molecular weight of 387.24 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
PubChem CID44561153
Molecular FormulaC16H17Cl2FN4O2
Molecular Weight387.24 g/mol
Exact Mass386.07
IUPAC Name(2S,3S)-2-amino-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
SMILESC[C@H](c1nc(-c2ccc(Cl)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C16H17Cl2FN4O2/c1-8(13(20)16(24)23-5-4-10(19)7-23)15-21-14(22-25-15)11-3-2-9(17)6-12(11)18/h2-3,6,8,10,13H,4-5,7,20H2,1H3/t8-,10-,13-/m0/s1
InChIKeyBRSDJILBDVYHOV-FWDPORAESA-N
XLogP3.04
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-amino-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2S,3S)-2-amino-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (CID 44561153) is (2S,3S)-2-amino-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2S,3S)-2-amino-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one is C[C@H](c1nc(-c2ccc(Cl)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of (2S,3S)-2-amino-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
The InChIKey is BRSDJILBDVYHOV-FWDPORAESA-N. The full InChI is InChI=1S/C16H17Cl2FN4O2/c1-8(13(20)16(24)23-5-4-10(19)7-23)15-21-14(22-25-15)11-3-2-9(17)6-12(11)18/h2-3,6,8,10,13H,4-5,7,20H2,1H3/t8-,10-,13-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
(2S,3S)-2-amino-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one has a molecular weight of 387.24 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 44561153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).